From 526f9df1eede6819d6a995672c7185fe775a9f74 Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Tue, 5 Jun 2018 14:18:27 +0200 Subject: [PATCH] Make ChASE inclusion less invasive ...by turning chase_eig_id into a module variable --- diagonalization/chase_diag.F90 | 43 ++++++++++++++++++++++++++++++++-- diagonalization/eigen_diag.F90 | 5 ++-- eigen/eigen.F90 | 5 ++-- main/fleur.F90 | 23 +++++++----------- 4 files changed, 53 insertions(+), 23 deletions(-) diff --git a/diagonalization/chase_diag.F90 b/diagonalization/chase_diag.F90 index e8460161..c9f88723 100644 --- a/diagonalization/chase_diag.F90 +++ b/diagonalization/chase_diag.F90 @@ -30,9 +30,48 @@ IMPLICIT NONE end subroutine chase_r end interface + PRIVATE + + INTEGER :: chase_eig_id + + PUBLIC init_chase, chase_diag + CONTAINS - SUBROUTINE chase_diag(mpi,hmat,smat,ikpt,jsp,chase_eig_id,iter,ne,eig,zmat) + SUBROUTINE init_chase(mpi,dimension,input,atoms,kpts,noco,vacuum,banddos,l_real) + + USE m_types + USE m_types_mpi + USE m_judft + USE m_eig66_io + + IMPLICIT NONE + + TYPE(t_mpi), INTENT(IN) :: mpi + TYPE(t_dimension), INTENT(IN) :: dimension + TYPE(t_input), INTENT(IN) :: input + TYPE(t_atoms), INTENT(IN) :: atoms + TYPE(t_kpts), INTENT(IN) :: kpts + TYPE(t_noco), INTENT(IN) :: noco + TYPE(t_vacuum), INTENT(IN) :: vacuum + TYPE(t_banddos), INTENT(IN) :: banddos + + LOGICAL, INTENT(IN) :: l_real + + INTEGER :: nevd, nexd + + IF (juDFT_was_argument("-diag:chase")) THEN + nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot) + nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace + chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,& + atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,& + mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,& + nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,l_mcd=banddos%l_mcd,& + l_orb=banddos%l_orb) + END IF + END SUBROUTINE init_chase + + SUBROUTINE chase_diag(mpi,hmat,smat,ikpt,jsp,iter,ne,eig,zmat) USE m_types USE m_types_mpi @@ -42,11 +81,11 @@ IMPLICIT NONE !Simple driver to solve Generalized Eigenvalue Problem using the ChASE library IMPLICIT NONE + TYPE(t_mpi), INTENT(IN) :: mpi TYPE(t_mat), INTENT(INOUT) :: hmat,smat INTEGER, INTENT(IN) :: ikpt INTEGER, INTENT(IN) :: jsp - INTEGER, INTENT(IN) :: chase_eig_id INTEGER, INTENT(IN) :: iter INTEGER, INTENT(INOUT) :: ne CLASS(t_mat), ALLOCATABLE, INTENT(OUT) :: zmat diff --git a/diagonalization/eigen_diag.F90 b/diagonalization/eigen_diag.F90 index 45183f50..38d879c4 100644 --- a/diagonalization/eigen_diag.F90 +++ b/diagonalization/eigen_diag.F90 @@ -39,7 +39,7 @@ CONTAINS parallel_solver_available=any((/diag_elpa,diag_elemental,diag_scalapack/)>0) END FUNCTION parallel_solver_available - SUBROUTINE eigen_diag(mpi,hmat,smat,ikpt,jsp,chase_eig_id,iter,ne,eig,ev) + SUBROUTINE eigen_diag(mpi,hmat,smat,ikpt,jsp,iter,ne,eig,ev) USE m_lapack_diag USE m_magma USE m_elpa @@ -57,7 +57,6 @@ CONTAINS CLASS(t_mat), ALLOCATABLE, INTENT(OUT) :: ev INTEGER, INTENT(IN) :: ikpt INTEGER, INTENT(IN) :: jsp - INTEGER, INTENT(IN) :: chase_eig_id INTEGER, INTENT(IN) :: iter INTEGER, INTENT(INOUT) :: ne REAL, INTENT(OUT) :: eig(:) @@ -86,7 +85,7 @@ CONTAINS CALL lapack_diag(hmat,smat,ne,eig,ev) CASE (diag_chase) #ifdef CPP_CHASE - CALL chase_diag(mpi,hmat,smat,ikpt,jsp,chase_eig_id,iter,ne,eig,ev) + CALL chase_diag(mpi,hmat,smat,ikpt,jsp,iter,ne,eig,ev) #else CALL juDFT_error('ChASE eigensolver selected but not available', calledby = 'eigen_diag') #endif diff --git a/eigen/eigen.F90 b/eigen/eigen.F90 index 9c7099ea..078dccd1 100644 --- a/eigen/eigen.F90 +++ b/eigen/eigen.F90 @@ -19,7 +19,7 @@ CONTAINS !> The matrices generated and diagonalized here are of type m_mat as defined in m_types_mat. !>@author D. Wortmann SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,sym,kpts,DIMENSION,vacuum,input,& - cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,chase_eig_id,results,inden,v,vx) + cell,enpara,banddos,noco,oneD,hybrid,iter,eig_id,results,inden,v,vx) USE m_constants, ONLY : pi_const,sfp_const USE m_types @@ -69,7 +69,6 @@ CONTAINS ! .. Scalar Arguments .. INTEGER,INTENT(IN) :: iter INTEGER,INTENT(INOUT) :: eig_id - INTEGER,INTENT(INOUT) :: chase_eig_id ! .. !-odim !+odim @@ -163,7 +162,7 @@ CONTAINS l_wu=.FALSE. ne_all=DIMENSION%neigd if (allocated(zmat)) deallocate(zmat) - CALL eigen_diag(mpi,hmat,smat,nk,jsp,chase_eig_id,iter,ne_all,eig,zMat) + CALL eigen_diag(mpi,hmat,smat,nk,jsp,iter,ne_all,eig,zMat) DEALLOCATE(hmat,smat) ! !---> output results diff --git a/main/fleur.F90 b/main/fleur.F90 index 831794fa..44a9e8e9 100644 --- a/main/fleur.F90 +++ b/main/fleur.F90 @@ -69,6 +69,7 @@ CONTAINS USE m_mpi_bc_potden #endif USE m_eig66_io, ONLY : open_eig, close_eig + USE m_chase_diag IMPLICIT NONE INTEGER,INTENT(IN) :: mpi_comm @@ -101,9 +102,9 @@ CONTAINS CLASS(t_forcetheo),ALLOCATABLE:: forcetheo ! .. Local Scalars .. - INTEGER:: eig_id,chase_eig_id, archiveType - INTEGER:: n,it,ithf,nevd,nexd - LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp, l_real + INTEGER:: eig_id, archiveType + INTEGER:: n,it,ithf + LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp REAL :: fermiEnergyTemp, fix #ifdef CPP_MPI INCLUDE 'mpif.h' @@ -133,17 +134,9 @@ CONTAINS !-Wannier - l_real = sym%invs.AND..NOT.noco%l_noco - IF (juDFT_was_argument("-diag:chase")) THEN - nevd = min(dimension%neigd,dimension%nvd+atoms%nlotot) - nexd = min(max(nevd/4, 45),dimension%nvd+atoms%nlotot-nevd) !dimensioning for workspace - chase_eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,nevd+nexd,kpts%nkpt,DIMENSION%jspd,atoms%lmaxd,& - atoms%nlod,atoms%ntype,atoms%nlotot,noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,& - mpi%n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=DIMENSION%nstd,& - nsld=atoms%nat,nat=atoms%nat,l_dos=banddos%dos.OR.input%cdinf,l_mcd=banddos%l_mcd,& - l_orb=banddos%l_orb) - END IF - +#ifdef CPP_CHASE + CALL init_chase(mpi,dimension,input,atoms,kpts,noco,vacuum,banddos,sym%invs.AND..NOT.noco%l_noco) +#endif it = 0 ithf = 0 @@ -261,7 +254,7 @@ CONTAINS CALL enpara%update(mpi,atoms,vacuum,input,vToT) CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,& sym,kpts,DIMENSION,vacuum,input,cell,enpara,banddos,noco,oneD,hybrid,& - it,eig_id,chase_eig_id,results,inDen,vTemp,vx) + it,eig_id,results,inDen,vTemp,vx) vTot%mmpMat = vTemp%mmpMat !!$ eig_idList(pc) = eig_id CALL timestop("eigen") -- GitLab